ChemSpider 2D Image | (2R,3R,4S,11R,12S)-5-Ethyl-11-({(3R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3-hydroxy-9-{[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-met hoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one | C39H69NO12

(2R,3R,4S,11R,12S)-5-Ethyl-11-({(3R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3-hydroxy-9-{[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-met hoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

  • Molecular FormulaC39H69NO12
  • Average mass743.965 Da
  • Monoisotopic mass743.481995 Da
  • ChemSpider ID23237983

  • defined stereocentres - 9 of 17 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,3R,4S,11R,12S)-5-Ethyl-11-({(3R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3-hydroxy-9-{[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-met hoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-on [German] [ACD/IUPAC Name]
(2R,3R,4S,11R,12S)-5-Ethyl-11-({(3R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3-hydroxy-9-{[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-met hoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one [ACD/IUPAC Name]
(2R,3R,4S,11R,12S)-5-Éthyl-11-({(3R)-4-[éthyl(méthyl)amino]-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl}oxy)-3-hydroxy-9-{[(2R,4R,5S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl]oxy}-4-mét hoxy-2,4,8,10,12,14-hexaméthyl-6,15-dioxabicyclo[10.2.1]pentadéc-1(14)-én-7-one [French] [ACD/IUPAC Name]
(2R,3R,4S,11R,12S)-5-ethyl-11-({(3R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl}oxy)-3-hydroxy-9-{[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one (non-preferred name)
(2R,3R,4S)-5-Ethyl-11-[4-(ethyl-methyl-amino)-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-3-hydroxy-9-((R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-4-methoxy-2,4,8,10,12,14-hexamethyl-6,15-dioxa-bicyclo[10.2.1]pntadec-1(14)-en-7-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 799.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.5±6.0 kJ/mol
Flash Point: 437.6±32.9 °C
Index of Refraction: 1.531
Molar Refractivity: 196.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 8.53
ACD/KOC (pH 5.5): 30.87
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 426.15
ACD/KOC (pH 7.4): 1542.19
Polar Surface Area: 155 Å2
Polarizability: 77.8±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 633.6±5.0 cm3

Click to predict properties on the Chemicalize site


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